# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style charge # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.047059699892998*${_u_distance} variable latticeconst_converted equal 4.047059699892998*1 lattice fcc ${latticeconst_converted} lattice fcc 4.047059699893 Lattice spacing in x,y,z = 4.04706 4.04706 4.04706 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.4706 40.4706 40.4706) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000494003 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style smtbq pair_coeff * * ./SM_404097633924_000-files/b'ffield.smtbq.Al' Al ERROR: The QEq Mode is not known. QEq mode should be : Possible QEq modes | parameters QEqAll | no parameters QEqAllParallel | no parameters Surface | zlim (QEq only for z>zlim) BulkFromSlab | zlim1 zlim2 (QEq only for zlim1